2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

C22H20F3N3O3 — CID 53308182

IUPAC2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C22H20F3N3O3/c1-13(2)12-31-22(30)26-15-5-3-4-14(8-15)9-19-20(29)6-7-28(27-19)16-10-17(23)21(25)18(24)11-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,30)
InChIKeyPFYMMSXHLOYZCB-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.45
Rot. Bonds6

About 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 53308182) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID53308182
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C22H20F3N3O3/c1-13(2)12-31-22(30)26-15-5-3-4-14(8-15)9-19-20(29)6-7-28(27-19)16-10-17(23)21(25)18(24)11-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,30)
InChIKeyPFYMMSXHLOYZCB-UHFFFAOYSA-N
XLogP4.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (CID 53308182) is 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is PFYMMSXHLOYZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-13(2)12-31-22(30)26-15-5-3-4-14(8-15)9-19-20(29)6-7-28(27-19)16-10-17(23)21(25)18(24)11-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,30).
What are the key properties of 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 431.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 53308182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).